(6-ethynyl-3-pyridinyl)carbamic acid

C8H6N2O2 — CID 87204511

IUPAC(6-ethynyl-3-pyridinyl)carbamic acid
SMILESC#Cc1ccc(NC(=O)O)cn1
InChIInChI=1S/C8H6N2O2/c1-2-6-3-4-7(5-9-6)10-8(11)12/h1,3-5,10H,(H,11,12)
InChIKeyVHXJFSSAQFGXRS-UHFFFAOYSA-N
MW162.15 g/mol
LogP1.15
Rot. Bonds1

About (6-ethynyl-3-pyridinyl)carbamic acid

(6-ethynyl-3-pyridinyl)carbamic acid (PubChem CID 87204511) has the molecular formula C8H6N2O2 and a molecular weight of 162.15 g/mol. Its IUPAC name is (6-ethynyl-3-pyridinyl)carbamic acid.

Molecular Properties

Compound Name(6-ethynyl-3-pyridinyl)carbamic acid
PubChem CID87204511
Molecular FormulaC8H6N2O2
Molecular Weight162.15 g/mol
Exact Mass162.04
IUPAC Name(6-ethynyl-3-pyridinyl)carbamic acid
SMILESC#Cc1ccc(NC(=O)O)cn1
InChIInChI=1S/C8H6N2O2/c1-2-6-3-4-7(5-9-6)10-8(11)12/h1,3-5,10H,(H,11,12)
InChIKeyVHXJFSSAQFGXRS-UHFFFAOYSA-N
XLogP1.15
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.15
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[6-(2-trimethylsilylethynyl)-3-pyridinyl]carbamic acid
CID 66917597
N-(6-ethynyl-3-pyridinyl)azetidine-3-carboxamide
CID 162374049
(6-ethynyl-3-pyridinyl)hydrazine
CID 74892196
N-(6-ethynyl-3-pyridinyl)-4-[2-(2-methoxyethoxy)ethoxy]butanamide
CID 147160524
[6-(aminomethyl)-3-pyridinyl]carbamic acid
CID 118212846
(6-acetyl-3-pyridinyl)carbamic acid
CID 121318234
[6-(1-fluorocyclopropyl)-3-pyridinyl]carbamic acid
CID 175536090
N-(6-cyano-3-pyridinyl)acetamide
CID 59578592
2-[(6-ethynyl-3-pyridinyl)oxy]acetic acid
CID 155337399
[6-(1,2-dihydroxyethyl)-3-pyridinyl]carbamic acid
CID 139580255
6-ethynyl-N-propan-2-ylpyridine-3-carboxamide
CID 90450091
CID 89082455
CID 89082455

Frequently Asked Questions

What is the IUPAC name of (6-ethynyl-3-pyridinyl)carbamic acid?
The IUPAC name of (6-ethynyl-3-pyridinyl)carbamic acid (CID 87204511) is (6-ethynyl-3-pyridinyl)carbamic acid.
What is the SMILES notation for (6-ethynyl-3-pyridinyl)carbamic acid?
The canonical SMILES for (6-ethynyl-3-pyridinyl)carbamic acid is C#Cc1ccc(NC(=O)O)cn1.
What is the InChIKey of (6-ethynyl-3-pyridinyl)carbamic acid?
The InChIKey is VHXJFSSAQFGXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O2/c1-2-6-3-4-7(5-9-6)10-8(11)12/h1,3-5,10H,(H,11,12).
What are the key properties of (6-ethynyl-3-pyridinyl)carbamic acid?
(6-ethynyl-3-pyridinyl)carbamic acid has a molecular weight of 162.15 g/mol, XLogP of 1.15, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6-ethynyl-3-pyridinyl)carbamic acid is sourced from PubChem (CID 87204511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).